3-[18-[3-[diethyl(methyl)azaniumyl]propyl]-6,8,17,19-tetraoxo-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(23),2,4,9,11,13,15,20(24),21,25-decaen-7-yl]propyl-diethyl-methylazanium diiodide

C40H46I2N4O4 — CID 22461844

About 3-[18-[3-[diethyl(methyl)azaniumyl]propyl]-6,8,17,19-tetraoxo-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(23),2,4,9,11,13,15,20(24),21,25-decaen-7-yl]propyl-diethyl-methylazanium diiodide

3-[18-[3-[diethyl(methyl)azaniumyl]propyl]-6,8,17,19-tetraoxo-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(23),2,4,9,11,13,15,20(24),21,25-decaen-7-yl]propyl-diethyl-methylazanium diiodide (PubChem CID 22461844) has the molecular formula C40H46I2N4O4 and a molecular weight of 900.64 g/mol. Its IUPAC name is 3-[18-[3-[diethyl(methyl)azaniumyl]propyl]-6,8,17,19-tetraoxo-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(23),2,4,9,11,13,15,20(24),21,25-decaen-7-yl]propyl-diethyl-methylazanium diiodide.

Molecular Properties

• Compound Name: 3-[18-[3-[diethyl(methyl)azaniumyl]propyl]-6,8,17,19-tetraoxo-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(23),2,4,9,11,13,15,20(24),21,25-decaen-7-yl]propyl-diethyl-methylazanium diiodide
• PubChem CID: 22461844
• Molecular Formula: C40H46I2N4O4
• Molecular Weight: 900.64 g/mol
• Exact Mass: 900.16
• IUPAC Name: 3-[18-[3-[diethyl(methyl)azaniumyl]propyl]-6,8,17,19-tetraoxo-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(23),2,4,9,11,13,15,20(24),21,25-decaen-7-yl]propyl-diethyl-methylazanium diiodide
• SMILES: CC[N+](C)(CC)CCCN1C(=O)c2ccc3c4ccc5c6c(ccc(c7ccc(c2c37)C1=O)c64)C(=O)N(CCC[N+](C)(CC)CC)C5=O.[I-].[I-]
• InChI: InChI=1S/C40H46N4O4.2HI/c1-7-43(5,8-2)23-11-21-41-37(45)29-17-13-25-27-15-19-31-36-32(40(48)42(39(31)47)22-12-24-44(6,9-3)10-4)20-16-28(34(27)36)26-14-18-30(38(41)46)35(29)33(25)26;;/h13-20H,7-12,21-24H2,1-6H3;2*1H/q+2;;/p-2
• InChIKey: AZAVMJCWKFLCAN-UHFFFAOYSA-L
• XLogP: 0.69
• TPSA: 74.76 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 12
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	900.64
LogP ≤ 5	0.69
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[18-[3-[diethyl(methyl)azaniumyl]propyl]-6,8,17,19-tetraoxo-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(23),2,4,9,11,13,15,20(24),21,25-decaen-7-yl]propyl-diethyl-methylazanium diiodide?

The IUPAC name of 3-[18-[3-[diethyl(methyl)azaniumyl]propyl]-6,8,17,19-tetraoxo-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(23),2,4,9,11,13,15,20(24),21,25-decaen-7-yl]propyl-diethyl-methylazanium diiodide (CID 22461844) is 3-[18-[3-[diethyl(methyl)azaniumyl]propyl]-6,8,17,19-tetraoxo-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(23),2,4,9,11,13,15,20(24),21,25-decaen-7-yl]propyl-diethyl-methylazanium diiodide.

What is the SMILES notation for 3-[18-[3-[diethyl(methyl)azaniumyl]propyl]-6,8,17,19-tetraoxo-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(23),2,4,9,11,13,15,20(24),21,25-decaen-7-yl]propyl-diethyl-methylazanium diiodide?

The canonical SMILES for 3-[18-[3-[diethyl(methyl)azaniumyl]propyl]-6,8,17,19-tetraoxo-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(23),2,4,9,11,13,15,20(24),21,25-decaen-7-yl]propyl-diethyl-methylazanium diiodide is CC[N+](C)(CC)CCCN1C(=O)c2ccc3c4ccc5c6c(ccc(c7ccc(c2c37)C1=O)c64)C(=O)N(CCC[N+](C)(CC)CC)C5=O.[I-].[I-].

What is the InChIKey of 3-[18-[3-[diethyl(methyl)azaniumyl]propyl]-6,8,17,19-tetraoxo-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(23),2,4,9,11,13,15,20(24),21,25-decaen-7-yl]propyl-diethyl-methylazanium diiodide?

The InChIKey is AZAVMJCWKFLCAN-UHFFFAOYSA-L. The full InChI is InChI=1S/C40H46N4O4.2HI/c1-7-43(5,8-2)23-11-21-41-37(45)29-17-13-25-27-15-19-31-36-32(40(48)42(39(31)47)22-12-24-44(6,9-3)10-4)20-16-28(34(27)36)26-14-18-30(38(41)46)35(29)33(25)26;;/h13-20H,7-12,21-24H2,1-6H3;2*1H/q+2;;/p-2.

What are the key properties of 3-[18-[3-[diethyl(methyl)azaniumyl]propyl]-6,8,17,19-tetraoxo-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(23),2,4,9,11,13,15,20(24),21,25-decaen-7-yl]propyl-diethyl-methylazanium diiodide?

3-[18-[3-[diethyl(methyl)azaniumyl]propyl]-6,8,17,19-tetraoxo-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(23),2,4,9,11,13,15,20(24),21,25-decaen-7-yl]propyl-diethyl-methylazanium diiodide has a molecular weight of 900.64 g/mol, XLogP of 0.69, 12 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[18-[3-[diethyl(methyl)azaniumyl]propyl]-6,8,17,19-tetraoxo-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(23),2,4,9,11,13,15,20(24),21,25-decaen-7-yl]propyl-diethyl-methylazanium diiodide is sourced from PubChem (CID 22461844), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).